(3S)-N-(3-cyano-4-fluorophenyl)-3,7-dimethyl-1,1-dioxo-3-pyridin-2-yl-2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;sulfane

C21H20FN5O4S2 — CID 160742573

IUPAC(3S)-N-(3-cyano-4-fluorophenyl)-3,7-dimethyl-1,1-dioxo-3-pyridin-2-yl-2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;sulfane
SMILESCn1cc2c(c1C(=O)Nc1ccc(F)c(C#N)c1)OC[C@](C)(c1ccccn1)NS2(=O)=O.S
InChIInChI=1S/C21H18FN5O4S.H2S/c1-21(17-5-3-4-8-24-17)12-31-19-16(32(29,30)26-21)11-27(2)18(19)20(28)25-14-6-7-15(22)13(9-14)10-23;/h3-9,11,26H,12H2,1-2H3,(H,25,28);1H2/t21-;/m1./s1
InChIKeyRVTVXJDMVDXQBX-ZMBIFBSDSA-N
MW489.55 g/mol
LogP2.38
Rot. Bonds3

About (3S)-N-(3-cyano-4-fluorophenyl)-3,7-dimethyl-1,1-dioxo-3-pyridin-2-yl-2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;sulfane

(3S)-N-(3-cyano-4-fluorophenyl)-3,7-dimethyl-1,1-dioxo-3-pyridin-2-yl-2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;sulfane (PubChem CID 160742573) has the molecular formula C21H20FN5O4S2 and a molecular weight of 489.55 g/mol. Its IUPAC name is (3S)-N-(3-cyano-4-fluorophenyl)-3,7-dimethyl-1,1-dioxo-3-pyridin-2-yl-2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;sulfane.

Molecular Properties

Compound Name(3S)-N-(3-cyano-4-fluorophenyl)-3,7-dimethyl-1,1-dioxo-3-pyridin-2-yl-2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;sulfane
PubChem CID160742573
Molecular FormulaC21H20FN5O4S2
Molecular Weight489.55 g/mol
Exact Mass489.09
IUPAC Name(3S)-N-(3-cyano-4-fluorophenyl)-3,7-dimethyl-1,1-dioxo-3-pyridin-2-yl-2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;sulfane
SMILESCn1cc2c(c1C(=O)Nc1ccc(F)c(C#N)c1)OC[C@](C)(c1ccccn1)NS2(=O)=O.S
InChIInChI=1S/C21H18FN5O4S.H2S/c1-21(17-5-3-4-8-24-17)12-31-19-16(32(29,30)26-21)11-27(2)18(19)20(28)25-14-6-7-15(22)13(9-14)10-23;/h3-9,11,26H,12H2,1-2H3,(H,25,28);1H2/t21-;/m1./s1
InChIKeyRVTVXJDMVDXQBX-ZMBIFBSDSA-N
XLogP2.38
TPSA126.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S)-N-(3-cyano-4-fluorophenyl)-3,7-dimethyl-1,1-dioxo-3-pyridin-2-yl-2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;sulfane with MolForge

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Related Compounds

(3R)-N-(3-cyano-4-fluorophenyl)-3,7-dimethyl-1,1-dioxo-3-prop-2-enyl-2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide
CID 154682293
(3S)-N-(3-cyano-4-fluorophenyl)-3-(3,3-difluoro-1-hydroxyprop-2-enyl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide
CID 155062049
N-(3-cyano-4-fluorophenyl)-7-methyl-1,1-dioxo-3-prop-2-ynyl-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide
CID 154682147
N-(2-chloro-4-pyridinyl)-3,7-dimethyl-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,1-dioxo-2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;N-(3-cyano-4-fluorophenyl)-3,7-dimethyl-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,1-dioxo-2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;3-(hydroxymethyl)-3,7-dimethyl-1,1-dioxo-N-(3,4,5-trifluorophenyl)-2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide
CID 167647698
(3S)-N-(3-cyano-4-fluorophenyl)-7-methyl-1,1-dioxo-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide
CID 155257997
(3R)-N-(3-cyano-4-fluorophenyl)-3-(3-hydroxyprop-1-ynyl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide
CID 154682246
(3R)-N-(3-cyano-4-fluorophenyl)-7-methyl-1,1-dioxo-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide
CID 155061983
N-(3-cyano-4-fluorophenyl)-3-(1-hydroxybut-3-enyl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide
CID 154682328
(3S)-3-benzyl-N-(3-cyano-4-fluorophenyl)-3,7-dimethyl-1-oxo-2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide
CID 139471334
N-(3-chloro-4-fluorophenyl)-7-methyl-1,1-dioxospiro[2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-3,3'-azetidine]-6-carboxamide;hydrochloride
CID 163206254
(3R)-N-(3-cyano-4-fluorophenyl)-7-methyl-1,1-dioxo-3-(1,1,1-trifluoro-2-hydroxybut-3-en-2-yl)-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide
CID 154682113
(3S)-N-(3-cyano-4-fluorophenyl)-3-[(1R)-1,4-dihydroxy-4-methylpent-2-ynyl]-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide
CID 155258035

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3-cyano-4-fluorophenyl)-3,7-dimethyl-1,1-dioxo-3-pyridin-2-yl-2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;sulfane?
The IUPAC name of (3S)-N-(3-cyano-4-fluorophenyl)-3,7-dimethyl-1,1-dioxo-3-pyridin-2-yl-2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;sulfane (CID 160742573) is (3S)-N-(3-cyano-4-fluorophenyl)-3,7-dimethyl-1,1-dioxo-3-pyridin-2-yl-2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;sulfane.
What is the SMILES notation for (3S)-N-(3-cyano-4-fluorophenyl)-3,7-dimethyl-1,1-dioxo-3-pyridin-2-yl-2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;sulfane?
The canonical SMILES for (3S)-N-(3-cyano-4-fluorophenyl)-3,7-dimethyl-1,1-dioxo-3-pyridin-2-yl-2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;sulfane is Cn1cc2c(c1C(=O)Nc1ccc(F)c(C#N)c1)OC[C@](C)(c1ccccn1)NS2(=O)=O.S.
What is the InChIKey of (3S)-N-(3-cyano-4-fluorophenyl)-3,7-dimethyl-1,1-dioxo-3-pyridin-2-yl-2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;sulfane?
The InChIKey is RVTVXJDMVDXQBX-ZMBIFBSDSA-N. The full InChI is InChI=1S/C21H18FN5O4S.H2S/c1-21(17-5-3-4-8-24-17)12-31-19-16(32(29,30)26-21)11-27(2)18(19)20(28)25-14-6-7-15(22)13(9-14)10-23;/h3-9,11,26H,12H2,1-2H3,(H,25,28);1H2/t21-;/m1./s1.
What are the key properties of (3S)-N-(3-cyano-4-fluorophenyl)-3,7-dimethyl-1,1-dioxo-3-pyridin-2-yl-2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;sulfane?
(3S)-N-(3-cyano-4-fluorophenyl)-3,7-dimethyl-1,1-dioxo-3-pyridin-2-yl-2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;sulfane has a molecular weight of 489.55 g/mol, XLogP of 2.38, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(3-cyano-4-fluorophenyl)-3,7-dimethyl-1,1-dioxo-3-pyridin-2-yl-2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;sulfane is sourced from PubChem (CID 160742573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).